2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene

C21H9F3 — CID 102308946

IUPAC2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
SMILESFC(F)(F)c1cc2ccc3ccc4ccc5ccc1c1c5c4c3c21
InChIInChI=1S/C21H9F3/c22-21(23,24)15-9-13-6-5-11-2-1-10-3-4-12-7-8-14(15)20-18(12)16(10)17(11)19(13)20/h1-9H
InChIKeyBZKNJWKOKDSSCX-UHFFFAOYSA-N
MW318.30 g/mol
LogP6.78
Rot. Bonds

About 2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene

2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene (PubChem CID 102308946) has the molecular formula C21H9F3 and a molecular weight of 318.30 g/mol. Its IUPAC name is 2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene.

Molecular Properties

Compound Name2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
PubChem CID102308946
Molecular FormulaC21H9F3
Molecular Weight318.30 g/mol
Exact Mass318.07
IUPAC Name2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
SMILESFC(F)(F)c1cc2ccc3ccc4ccc5ccc1c1c5c4c3c21
InChIInChI=1S/C21H9F3/c22-21(23,24)15-9-13-6-5-11-2-1-10-3-4-12-7-8-14(15)20-18(12)16(10)17(11)19(13)20/h1-9H
InChIKeyBZKNJWKOKDSSCX-UHFFFAOYSA-N
XLogP6.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.30
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene with MolForge

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Related Compounds

1-tert-butylcoronene
CID 23533016
4,9,16-tritert-butylpentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1,3,5,7,9,11,13(18),14,16-nonaene
CID 59845242
coronene
CID 9115
dodecacyclo[20.16.0.02,19.03,16.04,13.05,38.06,35.07,12.08,33.024,37.027,36.029,34]octatriaconta-1(38),2(19),3(16),4(13),5,7,9,11,14,17,20,22,24(37),25,27(36),28,30,32,34-nonadecaene
CID 21082989
1-propan-2-ylcoronene
CID 140649327
2-(bromomethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
CID 15423027
1,6-ditert-butylpyrene
CID 628771
decacyclo[27.5.2.02,19.04,17.05,10.011,16.020,33.023,32.026,31.030,34]hexatriaconta-1,3,5,7,9,11,13,15,17,19,21,23(32),24,26(31),27,29,33,35-octadecaene
CID 102147031
undecacyclo[30.6.2.02,11.04,9.012,37.015,36.018,35.019,28.021,26.029,34.033,38]tetraconta-1(38),2,4,6,8,10,12(37),13,15(36),16,18(35),19,21,23,25,27,29(34),30,32,39-icosaene
CID 21083012
3,10-bis(trifluoromethyl)picene
CID 88902241
2,3-bis(trifluoromethyl)tetracene
CID 22151700
2-(trifluoromethyl)benzo[c]phenanthrene
CID 44623566

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene?
The IUPAC name of 2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene (CID 102308946) is 2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene.
What is the SMILES notation for 2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene?
The canonical SMILES for 2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene is FC(F)(F)c1cc2ccc3ccc4ccc5ccc1c1c5c4c3c21.
What is the InChIKey of 2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene?
The InChIKey is BZKNJWKOKDSSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F3/c22-21(23,24)15-9-13-6-5-11-2-1-10-3-4-12-7-8-14(15)20-18(12)16(10)17(11)19(13)20/h1-9H.
What are the key properties of 2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene?
2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene has a molecular weight of 318.30 g/mol, XLogP of 6.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene is sourced from PubChem (CID 102308946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).